Materials Data on Tl2FeCu3Te4 by Materials Project

Abstract

FeCu3Tl2Te4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Te2- atoms to form FeTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with four CuTe4 tetrahedra. All Fe–Te bond lengths are 2.63 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent FeTe4 tetrahedra and edges with four CuTe4 tetrahedra. All Cu–Te bond lengths are 2.67 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, edges with two equivalent FeTe4 tetrahedra, and edges with two equivalent CuTe4 tetrahedra. All Cu–Te bond lengths are 2.65 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, edges with two equivalent FeTe4 tetrahedra, and edges with two equivalent CuTe4 tetrahedra. All Cu–Te bond lengths are 2.65 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.59–3.63 Å. Te2- is bonded in a 8-coordinate geometry to one Fe3+, three Cu1+, and four equivalent Tl1+ atoms.